Influence of deuteration on lithium acetate dihydrate studied by inelastic X-ray scattering, density functional theory, thermal expansion, elastic and thermodynamic measurements

2011 ◽  
Vol 40 (8) ◽  
pp. 1737 ◽  
Author(s):  
B. Winkler ◽  
E. Haussühl ◽  
J. D. Bauer ◽  
F. Schröder ◽  
K. Refson ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Thermal Expansion ◽  
Density Functional ◽  
Acetate Dihydrate ◽  
Lithium Acetate ◽  
Functional Theory ◽  
X Ray ◽  
X Ray Scattering ◽  
Thermodynamic Measurements ◽  
Ray Scattering

Structure of Ternary Nitrate Molten Salt (Hitec) by X-ray Scattering and Density Functional Theory

2021 ◽  
Vol 95 (6) ◽  
pp. 1185-1193
Author(s):  
Jiying Zhao ◽  
Yongquan Zhou ◽  
Guangguo Wang ◽  
Lin Yang ◽  
Wenhua Zhang ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Molten Salt ◽  
Density Functional ◽  
Functional Theory ◽  
X Ray ◽  
X Ray Scattering ◽  
Ray Scattering

scholarly journals Arsenate Incorporation in Gypsum Probed by Neutron, X-ray Scattering and Density Functional Theory Modeling

2008 ◽  
Vol 112 (23) ◽  
pp. 5159-5166 ◽  
Author(s):  
Alejandro Fernández-Martínez ◽  
Gabriel J. Cuello ◽  
Mark R. Johnson ◽  
Fabrizio Bardelli ◽  
Gabriela Román-Ross ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Functional Theory ◽  
X Ray ◽  
X Ray Scattering ◽  
Ray Scattering

scholarly journals Towards identifying the active sites on RuO2(110) in catalyzing oxygen evolution

2017 ◽  
Vol 10 (12) ◽  
pp. 2626-2637 ◽  
Author(s):  
Reshma R. Rao ◽  
Manuel J. Kolb ◽  
Niels Bendtsen Halck ◽  
Anders Filsøe Pedersen ◽  
Apurva Mehta ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Oxygen Evolution ◽  
Active Sites ◽  
Density Functional ◽  
Structural Transitions ◽  
Functional Theory ◽  
X Ray ◽  
X Ray Scattering ◽  
Ray Scattering

Surface structural transitions and active sites are identified using X-ray scattering and density functional theory.

scholarly journals Density functional simulation of resonant inelastic X-ray scattering experiments in liquids: acetonitrile

2016 ◽  
Vol 18 (37) ◽  
pp. 26026-26032 ◽  
Author(s):  
Johannes Niskanen ◽  
Kuno Kooser ◽  
Jaakko Koskelo ◽  
Tanel Käämbre ◽  
Kristjan Kunnus ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Functional Theory ◽  
X Ray ◽  
X Ray Scattering ◽  
Functional Simulation ◽  
Ray Scattering

Density functional theory simulations were used to study resonant inelastic X-ray scattering from liquid acetonitrile.

Thermal expansion of mullite-type Bi2Al4O9: A study by X-ray diffraction, vibrational spectroscopy and density functional theory

2015 ◽  
Vol 229 ◽  
pp. 87-96 ◽  
Author(s):  
M. Mangir Murshed ◽  
Cecilia B. Mendive ◽  
Mariano Curti ◽  
Malik Šehović ◽  
Alexandra Friedrich ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Thermal Expansion ◽  
Vibrational Spectroscopy ◽  
Density Functional ◽  
X Ray Diffraction ◽  
Functional Theory ◽  
X Ray
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